ethane;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-iodo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-ethylimidazol-1-yl)-9-(oxolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;tributyl(2,3-dihydrofuran-5-yl)stannane

C76H98I2N12O6Sn — CID 162015872

IUPACethane;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-iodo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-ethylimidazol-1-yl)-9-(oxolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;tributyl(2,3-dihydrofuran-5-yl)stannane
SMILESCC.CCCC[Sn](CCCC)(CCCC)C1=CCCO1.CCc1cn(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)cn1.CCc1cn(C2=NCC(=O)N3CCc4c(cccc4C4CCCO4)C3=C2)cn1.CCc1cnc[nH]1.O=C1C=C2c3cccc(I)c3CCN2C(=O)CN1
InChIInChI=1S/C22H24N4O2.C18H17IN4O.C13H11IN2O2.C5H8N2.C4H5O.3C4H9.C2H6.Sn/c1-2-15-13-25(14-24-15)21-11-19-17-5-3-6-18(20-7-4-10-28-20)16(17)8-9-26(19)22(27)12-23-21;1-2-12-10-22(11-21-12)17-8-16-14-4-3-5-15(19)13(14)6-7-23(16)18(24)9-20-17;14-10-3-1-2-9-8(10)4-5-16-11(9)6-12(17)15-7-13(16)18;1-2-5-3-6-4-7-5;1-2-4-5-3-1;3*1-3-4-2;1-2;/h3,5-6,11,13-14,20H,2,4,7-10,12H2,1H3;3-5,8,10-11H,2,6-7,9H2,1H3;1-3,6H,4-5,7H2,(H,15,17);3-4H,2H2,1H3,(H,6,7);1H,2,4H2;3*1,3-4H2,2H3;1-2H3;
InChIKeyYUCBUTUFLPWGNJ-UHFFFAOYSA-N
MW1648.22 g/mol
LogP14.54
Rot. Bonds14

About ethane;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-iodo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-ethylimidazol-1-yl)-9-(oxolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;tributyl(2,3-dihydrofuran-5-yl)stannane

ethane;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-iodo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-ethylimidazol-1-yl)-9-(oxolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;tributyl(2,3-dihydrofuran-5-yl)stannane (PubChem CID 162015872) has the molecular formula C76H98I2N12O6Sn and a molecular weight of 1648.22 g/mol. Its IUPAC name is ethane;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-iodo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-ethylimidazol-1-yl)-9-(oxolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;tributyl(2,3-dihydrofuran-5-yl)stannane.

Molecular Properties

Compound Nameethane;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-iodo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-ethylimidazol-1-yl)-9-(oxolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;tributyl(2,3-dihydrofuran-5-yl)stannane
PubChem CID162015872
Molecular FormulaC76H98I2N12O6Sn
Molecular Weight1648.22 g/mol
Exact Mass1648.48
IUPAC Nameethane;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-iodo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-ethylimidazol-1-yl)-9-(oxolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;tributyl(2,3-dihydrofuran-5-yl)stannane
SMILESCC.CCCC[Sn](CCCC)(CCCC)C1=CCCO1.CCc1cn(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)cn1.CCc1cn(C2=NCC(=O)N3CCc4c(cccc4C4CCCO4)C3=C2)cn1.CCc1cnc[nH]1.O=C1C=C2c3cccc(I)c3CCN2C(=O)CN1
InChIInChI=1S/C22H24N4O2.C18H17IN4O.C13H11IN2O2.C5H8N2.C4H5O.3C4H9.C2H6.Sn/c1-2-15-13-25(14-24-15)21-11-19-17-5-3-6-18(20-7-4-10-28-20)16(17)8-9-26(19)22(27)12-23-21;1-2-12-10-22(11-21-12)17-8-16-14-4-3-5-15(19)13(14)6-7-23(16)18(24)9-20-17;14-10-3-1-2-9-8(10)4-5-16-11(9)6-12(17)15-7-13(16)18;1-2-5-3-6-4-7-5;1-2-4-5-3-1;3*1-3-4-2;1-2;/h3,5-6,11,13-14,20H,2,4,7-10,12H2,1H3;3-5,8,10-11H,2,6-7,9H2,1H3;1-3,6H,4-5,7H2,(H,15,17);3-4H,2H2,1H3,(H,6,7);1H,2,4H2;3*1,3-4H2,2H3;1-2H3;
InChIKeyYUCBUTUFLPWGNJ-UHFFFAOYSA-N
XLogP14.54
TPSA197.53 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001648.22
LogP ≤ 514.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethane;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-iodo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-ethylimidazol-1-yl)-9-(oxolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;tributyl(2,3-dihydrofuran-5-yl)stannane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(1-methoxyethenylamino)propanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 117960765
N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 117960919
N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(1-methoxyethenylamino)propanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 117960920
methoxyethene;methoxymethane;2-(methylamino)acetaldehyde;N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide;propane
CID 144563136
9-acetyl-2-(4-ethylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-acetyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-(1-hydroxyethyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;methane
CID 157325434
9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;5-[(1R)-1-methoxyethyl]-1H-imidazole;2-[4-[(1R)-1-methoxyethyl]imidazol-1-yl]-9-prop-1-en-2-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-prop-1-en-2-yl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 157720598
N-[2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-methylpiperidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethyl]formamide
CID 144563137

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-iodo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-ethylimidazol-1-yl)-9-(oxolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;tributyl(2,3-dihydrofuran-5-yl)stannane?
The IUPAC name of ethane;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-iodo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-ethylimidazol-1-yl)-9-(oxolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;tributyl(2,3-dihydrofuran-5-yl)stannane (CID 162015872) is ethane;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-iodo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-ethylimidazol-1-yl)-9-(oxolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;tributyl(2,3-dihydrofuran-5-yl)stannane.
What is the SMILES notation for ethane;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-iodo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-ethylimidazol-1-yl)-9-(oxolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;tributyl(2,3-dihydrofuran-5-yl)stannane?
The canonical SMILES for ethane;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-iodo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-ethylimidazol-1-yl)-9-(oxolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;tributyl(2,3-dihydrofuran-5-yl)stannane is CC.CCCC[Sn](CCCC)(CCCC)C1=CCCO1.CCc1cn(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)cn1.CCc1cn(C2=NCC(=O)N3CCc4c(cccc4C4CCCO4)C3=C2)cn1.CCc1cnc[nH]1.O=C1C=C2c3cccc(I)c3CCN2C(=O)CN1.
What is the InChIKey of ethane;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-iodo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-ethylimidazol-1-yl)-9-(oxolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;tributyl(2,3-dihydrofuran-5-yl)stannane?
The InChIKey is YUCBUTUFLPWGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.C18H17IN4O.C13H11IN2O2.C5H8N2.C4H5O.3C4H9.C2H6.Sn/c1-2-15-13-25(14-24-15)21-11-19-17-5-3-6-18(20-7-4-10-28-20)16(17)8-9-26(19)22(27)12-23-21;1-2-12-10-22(11-21-12)17-8-16-14-4-3-5-15(19)13(14)6-7-23(16)18(24)9-20-17;14-10-3-1-2-9-8(10)4-5-16-11(9)6-12(17)15-7-13(16)18;1-2-5-3-6-4-7-5;1-2-4-5-3-1;3*1-3-4-2;1-2;/h3,5-6,11,13-14,20H,2,4,7-10,12H2,1H3;3-5,8,10-11H,2,6-7,9H2,1H3;1-3,6H,4-5,7H2,(H,15,17);3-4H,2H2,1H3,(H,6,7);1H,2,4H2;3*1,3-4H2,2H3;1-2H3;.
What are the key properties of ethane;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-iodo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-ethylimidazol-1-yl)-9-(oxolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;tributyl(2,3-dihydrofuran-5-yl)stannane?
ethane;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-iodo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-ethylimidazol-1-yl)-9-(oxolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;tributyl(2,3-dihydrofuran-5-yl)stannane has a molecular weight of 1648.22 g/mol, XLogP of 14.54, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-1H-imidazole;2-(4-ethylimidazol-1-yl)-9-iodo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-ethylimidazol-1-yl)-9-(oxolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;tributyl(2,3-dihydrofuran-5-yl)stannane is sourced from PubChem (CID 162015872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).